Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229384
Preview
| Coordinates | 2229384.cif |
|---|---|
| Structure factors | 2229384.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Nitro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C16 H23 N3 O3 |
| Calculated formula | C16 H23 N3 O3 |
| SMILES | O=C1Nc2c(N1CCCCCCCCC)ccc(N(=O)=O)c2 |
| Title of publication | 5-Nitro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
| Authors of publication | Ouzidan, Younes; Kandri Rodi, Youssef; Essassi, El Mokhtar; El Ammari, Lahcen; Fronczek, Frank R.; Venkatraman, Ramaiyer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o669 |
| a | 5.483 ± 0.001 Å |
| b | 10.2092 ± 0.0015 Å |
| c | 14.746 ± 0.003 Å |
| α | 74.275 ± 0.009° |
| β | 79.727 ± 0.006° |
| γ | 83.41 ± 0.008° |
| Cell volume | 779.9 ± 0.2 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229384.cif 2229384.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229384.cif 2229384.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229384.cif 2229384.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229384.cif 2229384.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229384.cif 2229384.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229384.cif 2229384.hkl |
| 17436 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229384 via cif-deposit CGI script. |
2229384.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.